Impact of solvent interactions on (1)H and (13)C chemical shifts investigated using DFT and a reference dataset recorded in CDCl(3) and CCl(4)

(1)H and (13)C chemical shifts of 35 small, rigid molecules were measured under standardized conditions in chloroform-d and in tetrachloromethane. The solvent change mainly affects carbon shifts of polar functional groups. This difference due to specific interactions with CDCl(3) cannot be adequatel...

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Detalles Bibliográficos
Autores principales: Stadelmann, Thomas, Balmer, Chantal, Riniker, Sereina, Ebert, Marc-Olivier
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2022
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9533371/
https://www.ncbi.nlm.nih.gov/pubmed/36129319
http://dx.doi.org/10.1039/d2cp03205h
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author Stadelmann, Thomas
Balmer, Chantal
Riniker, Sereina
Ebert, Marc-Olivier
author_facet Stadelmann, Thomas
Balmer, Chantal
Riniker, Sereina
Ebert, Marc-Olivier
author_sort Stadelmann, Thomas
collection PubMed
description (1)H and (13)C chemical shifts of 35 small, rigid molecules were measured under standardized conditions in chloroform-d and in tetrachloromethane. The solvent change mainly affects carbon shifts of polar functional groups. This difference due to specific interactions with CDCl(3) cannot be adequately reproduced by DFT calculations in implicit solvent. The new dataset provides an accurate basis for the validation and calibration of shift calculations, especially with respect to improved solvent models.
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spelling pubmed-95333712022-10-31 Impact of solvent interactions on (1)H and (13)C chemical shifts investigated using DFT and a reference dataset recorded in CDCl(3) and CCl(4) Stadelmann, Thomas Balmer, Chantal Riniker, Sereina Ebert, Marc-Olivier Phys Chem Chem Phys Chemistry (1)H and (13)C chemical shifts of 35 small, rigid molecules were measured under standardized conditions in chloroform-d and in tetrachloromethane. The solvent change mainly affects carbon shifts of polar functional groups. This difference due to specific interactions with CDCl(3) cannot be adequately reproduced by DFT calculations in implicit solvent. The new dataset provides an accurate basis for the validation and calibration of shift calculations, especially with respect to improved solvent models. The Royal Society of Chemistry 2022-09-14 /pmc/articles/PMC9533371/ /pubmed/36129319 http://dx.doi.org/10.1039/d2cp03205h Text en This journal is © the Owner Societies https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Stadelmann, Thomas
Balmer, Chantal
Riniker, Sereina
Ebert, Marc-Olivier
Impact of solvent interactions on (1)H and (13)C chemical shifts investigated using DFT and a reference dataset recorded in CDCl(3) and CCl(4)
title Impact of solvent interactions on (1)H and (13)C chemical shifts investigated using DFT and a reference dataset recorded in CDCl(3) and CCl(4)
title_full Impact of solvent interactions on (1)H and (13)C chemical shifts investigated using DFT and a reference dataset recorded in CDCl(3) and CCl(4)
title_fullStr Impact of solvent interactions on (1)H and (13)C chemical shifts investigated using DFT and a reference dataset recorded in CDCl(3) and CCl(4)
title_full_unstemmed Impact of solvent interactions on (1)H and (13)C chemical shifts investigated using DFT and a reference dataset recorded in CDCl(3) and CCl(4)
title_short Impact of solvent interactions on (1)H and (13)C chemical shifts investigated using DFT and a reference dataset recorded in CDCl(3) and CCl(4)
title_sort impact of solvent interactions on (1)h and (13)c chemical shifts investigated using dft and a reference dataset recorded in cdcl(3) and ccl(4)
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9533371/
https://www.ncbi.nlm.nih.gov/pubmed/36129319
http://dx.doi.org/10.1039/d2cp03205h
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